Information card for entry 7231646

Structure parameters

• Formula: C10 H22 Ce4 K4 N2 Na4 O98 Si2 W18
• Calculated formula: C10 H22 Ce4 K4 N2 Na4 O98 Si2 W18
• SMILES: C1(=[O][Ce]23456([O]7[W]89%10(O[W]%11%12%13(O[W]%14%15%16(=O)O[W]%17%18(O%11)([O]%12%14[Si]%11%12[O]%149[W]9(O%16)(=O)(O8)=[O][Ce]8%16%19%20%14([O]2%10)[O]4[Ce]24%10%14%21%22[O]%23%11[W]7(O%13)(=O)(O[W]%23(O%17)(O[W]7%11(O%18)(=O)O[W](O%15)([O]%127)(=[O][Ce]7%12%13([O]=%11)(OC(=[O]7)CCCC[NH3+])([O]8%10)[O]%19[W]78%10(O[W]%11%15%17(=O)O[W]%18%19%23(=O)O[W]%24%25(=O)(O%11)[O]%15%18[Si]%11%15[O]%18%22[W](O%23)(O[W]%22(O%19)(=[O]5)(O[W](=O)(=[O]6)(O%25)(O[W](=[O]%16)(O%24)(O8)(=O)[O]%20%10%11)[O]%15%22)=O)(=[O]%21)(=O)O[W]%18([O]%14%12)(O%17)(=O)[O]%137)=O)(O9)=O)(=[O]4)=O)[O]32)=O)=O)=O)O1)CCCC[NH3+].[K+].[K+].O.O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.O.[Na+].O.O.O.O.O.[K+].O.[K+].O.O.O.[Na+].O.O.O
• Title of publication: Bottom-up synthesis of functionalized {Ce4(SiW9O34)2(l)2} polyoxometalates
• Authors of publication: Dufaye, Maxime; Duval, Sylvain; Nursiah, Kelvinraj; Stoclet, Gregory; Trivelli, Xavier; Loiseau, Thierry
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 44
• Pages of publication: 7144
• a: 12.8048 ± 0.0009 Å
• b: 13.6116 ± 0.0009 Å
• c: 15.3227 ± 0.0011 Å
• α: 79.826 ± 0.002°
• β: 74.283 ± 0.002°
• γ: 65.695 ± 0.002°
• Cell volume: 2336.5 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No